Title: | etaconazole_RR_CONF5_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209595 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H15Cl2N3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C15 | 1.731888 |
Cl2 | C20 | 1.727851 |
O3 | C9 | 1.429816 |
O3 | C8 | 1.401207 |
O4 | C10 | 1.414970 |
O4 | C8 | 1.391619 |
N5 | C11 | 1.439688 |
N5 | C19 | 1.336243 |
N5 | N6 | 1.335194 |
N6 | C21 | 1.307731 |
N7 | C21 | 1.349012 |
N7 | C19 | 1.310669 |
C8 | C11 | 1.532826 |
C8 | C12 | 1.528967 |
C9 | C10 | 1.526428 |
C9 | C13 | 1.514892 |
C9 | H22 | 1.096335 |
C10 | H23 | 1.097809 |
C10 | H24 | 1.088847 |
C11 | H25 | 1.090633 |
C11 | H26 | 1.087984 |
C12 | C15 | 1.393633 |
C12 | C16 | 1.391073 |
C13 | C14 | 1.522300 |
C13 | H27 | 1.093948 |
C13 | H28 | 1.092727 |
C14 | H29 | 1.091918 |
C14 | H31 | 1.091770 |
C14 | H30 | 1.090132 |
C15 | C17 | 1.386720 |
C16 | C18 | 1.384371 |
C16 | H32 | 1.080329 |
C17 | C20 | 1.383612 |
C17 | H33 | 1.081174 |
C18 | C20 | 1.382974 |
C18 | H34 | 1.081102 |
C19 | H35 | 1.078737 |
C21 | H36 | 1.079527 |
CPCM Dielectric | -0.02343585Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1777.72678076 | Eh |
Nuclear Repulsion | 2051.46653810 | Eh |
Electronic Energy | -3829.19331886 | Eh |
One Electron Energy | -6516.81379428 | Eh |
Two Electron Energy | 2687.62047542 | Eh |
Potential Energy | -3550.52487731 | Eh |
Kinetic Energy | 1772.79809655 | Eh |
Virial Ratio | 2.00278017 | |
Dispersion correction | -0.020997041 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -30.94273 | 28.58741 | -2.35532 |
y | 1.74359 | -0.75954 | 0.98405 |
z | -12.26529 | 12.29837 | 0.03308 |
μ [Debye] | 6.48880 |
Total Energy | -1777.72678076 | Eh |
CPCM Dielectric | -0.02343585 | Eh |
Nuclear Repulsion | 2051.4665381 | Eh |
Dispersion correction | -0.020997041 | Eh |